1-(4-fluorophenyl)ethane-1-thiol

• ChemBase ID: 265330
• Molecular Formular: C8H9FS
• Molecular Mass: 156.2204632
• Monoisotopic Mass: 156.04089951
• SMILES: c1(ccc(cc1)F)C(S)C
• Canonical SMILES: CC(c1ccc(cc1)F)S
• InChI: InChI=1S/C8H9FS/c1-6(10)7-2-4-8(9)5-3-7/h2-6,10H,1H3
• InChIKey: RBKUHCNEYMGINB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)ethane-1-thiol
• IUPAC Traditional name: 1-(4-fluorophenyl)ethanethiol
• Synonyms: 1-(4-fluorophenyl)ethane-1-thiol

Database IDs

• MDL Number: MFCD09812827
• PubChem SID: 164321240
• PubChem CID: 24688524

CALCULATED PROPERTIES

• Acid pKa: 9.826543
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.9127455
• LogD (pH = 7.4): 2.911258
• Log P: 2.9127645
• Molar Refractivity: 43.5869 cm^3
• Polarizability: 16.713308 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.866

Product Information

• Purity: 95%